6M03

The crystal structure of COVID-19 main protease in apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL18U
Synchrotron site	NFPSS
Beamline	BL18U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	113.964, 53.450, 45.029
Unit cell angles	90.00, 101.83, 90.00

Refinement procedure

Resolution	38.648 - 2.000
R-factor	0.2011
Rwork	0.196
R-free	0.24580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.003
RMSD bond angle	0.595
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.648	38.648	2.040
High resolution limit [Å]	1.990	8.900	1.990
Rmerge	0.039	0.019	0.625
Rmeas	0.046	0.023	0.739
Total number of observations	123190
Number of reflections	35505	383	2589
<I/σ(I)>	16.29	48.01	1.87
Completeness [%]	99.5	96	97.8
Redundancy	3.47	3.243	3.483
CC(1/2)	0.999	0.999	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8.1	293	10% polyethylene glycol (PEG) 3000, 0.2M LiSO4, 1mM DTT, 0.1M imidazole buffer (pH 8.1), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K